Surface-termination-dependent Pd bonding and aggregation of nanoparticles on LaFeO3 (001)
Surface-termination-dependent Pd bonding and aggregation of nanoparticles on LaFeO3 (001)
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LaFeO3 (001) 上纳米粒子的表面终止依赖性 Pd 键合和聚集
DOI：
10.1063/1.4798636
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发表时间：
2013-04-14
影响因子：
4.4
通讯作者：
Pan, Xiaoqing
中科院分区：
文献类型：
--
作者：
Li, Baihai;Katz, Michael B.;Pan, Xiaoqing
使用周期密度泛函方法和扫描透射电子显微镜研究了沉积在 LaO 和 FeO2 封端的 LaFeO3 (001) 表面上的 Pd 簇的键合和形态。我们表明，由于 Pd-Pd 内聚能大于 Pd-LaFeO3 粘合能，Pd 倾向于在两个末端聚集成三维 (3D) 簇。然而，从动力学角度来看，Pd 在 LaO 端部上的迁移很容易，而 Pd 与 FeO2 端部之间更强的相互作用显着阻碍了 Pd 的迁移。此外，分子动力学模拟表明，Pd 会分别在 LaO 和 FeO2 末端聚集成 3D 金属和 PdOx 颗粒，并暗示 PdOx 颗粒可能部分渗透到表面，如实验观察到的。 (C) 2013 年美国物理研究所。 [http://dx.doi.org/10.1063/1.4798636]
The bonding and morphology of Pd clusters deposited on the LaO- and FeO2-terminated LaFeO3 (001) surface were studied using periodic density functional methods together with scanning transmission electron microscopy. We show that Pd tends to aggregate to three-dimensional (3D) clusters on both terminations since the Pd-Pd cohesive energy is larger than the Pd-LaFeO3 adhesive energy. However, from the kinetic point of view, Pd migration on the LaO termination is facile, while stronger interactions between Pd and the FeO2 termination significantly hinder the migration of Pd. Furthermore, molecular dynamics simulations demonstrate that Pd would agglomerate into 3D metallic and PdOx particles on the LaO and FeO2 terminations, respectively, and hint at the possibility of partial penetration of the PdOx particles into the surface, as observed experimentally. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4798636]